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Sr2MgSc2ZnO8

Alexandria ALEX

Alex-ID: agm011135948 · Space group: Cm (#8)

Basic Information

Formula
Sr2MgSc2ZnO8
Alex-ID
agm011135948
Elements
5
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
185.13
ų
Cell a
6.6857
Å
Cell b
6.6857
Å
Cell c
5.6201
Å
α angle
89.18
°
β angle
89.18
°
γ angle
47.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2MgSc2ZnO8
Sr
2.00 · 14.3%
Mg
1.00 · 7.1%
Sc
2.00 · 14.3%
Zn
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2382
eV/atom
Formation energy
-2.8212
eV/atom
Corrected total energy
-98.0772
eV
Raw total energy
-92.4589
eV

Electronic Structure

Indirect band gap
0.0389
eV
Direct band gap
0.1596
eV
DOS at Fermi level
3.5063
Total magnetisation
1.9143
μB

Additional Information

Prototype ID

ABC2D2E8_100_spg1

Decomposition

SrSc2O4 Sr3O5 SrO3 MgO ZnO

Computed at

2024-07-12 21:37:14.651873

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011135948).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011135948
data_agm011135948
_cell_length_a     6.68571
_cell_length_b     6.68571
_cell_length_c     5.62012
_cell_angle_alpha  89.18310
_cell_angle_beta   89.18310
_cell_angle_gamma  47.47879
_cell_volume       185.12794
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.13652 0.13652 0.51295 1.00000
  Sr2 Sr 0.35850 0.35850 0.00179 1.00000
  Mg1 Mg 0.99880 0.99880 0.98959 1.00000
  Sc1 Sc 0.66176 0.66176 0.01603 1.00000
  Sc2 Sc 0.84327 0.84327 0.50918 1.00000
  Zn1 Zn 0.48871 0.48871 0.47488 1.00000
  O1 O 0.32582 0.76849 0.20550 1.00000
  O2 O 0.17557 0.73628 0.70054 1.00000
  O3 O 0.73628 0.17557 0.70054 1.00000
  O4 O 0.76849 0.32582 0.20550 1.00000
  O5 O 0.32630 0.32630 0.43446 1.00000
  O6 O 0.81725 0.81725 0.14399 1.00000
  O7 O 0.69614 0.69614 0.65936 1.00000
  O8 O 0.16674 0.16674 0.94566 1.00000
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